3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide

C18H23FN4O3S — CID 53143025

IUPAC3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2cccc(F)c2)c(S(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C18H23FN4O3S/c1-2-22-13-16(17(24)20-15-9-7-8-14(19)12-15)18(21-22)27(25,26)23-10-5-3-4-6-11-23/h7-9,12-13H,2-6,10-11H2,1H3,(H,20,24)
InChIKeyIVWUVFJEGZEAED-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.86
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide

3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 53143025) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide
PubChem CID53143025
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2cccc(F)c2)c(S(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C18H23FN4O3S/c1-2-22-13-16(17(24)20-15-9-7-8-14(19)12-15)18(21-22)27(25,26)23-10-5-3-4-6-11-23/h7-9,12-13H,2-6,10-11H2,1H3,(H,20,24)
InChIKeyIVWUVFJEGZEAED-UHFFFAOYSA-N
XLogP2.86
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 831887
1-ethyl-5-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
CID 1013698
N-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)phenyl]acetamide
CID 4318633
N-(3,4-difluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 904015
N-(3,4-difluorophenyl)-1-ethyl-1H-pyrazole-4-carboxamide
CID 1225444
N-[4-fluoro-3-(morpholine-4-sulfonyl)phenyl]-1-phenyl-1H-pyrazole-4-carboxamide
CID 17556804
N-[4-[(1-ethylpyrazol-4-yl)methyl-methylsulfamoyl]phenyl]acetamide
CID 22204152
N-[3-(methanesulfonamido)phenyl]-1-methylpyrazole-4-carboxamide
CID 36340914
N-[4-[ethyl-[(1-methylpyrazol-4-yl)methyl]sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 47083103
N-[4-[ethyl-[(1-methylpyrazol-4-yl)methyl]sulfamoyl]phenyl]acetamide
CID 47812992
N-(2,4-difluorobenzyl)-1-ethyl-3-((4-methylpiperidin-1-yl)sulfonyl)-1H-pyrazole-4-carboxamide
CID 49663570
N-(4-fluorophenyl)(1-methylpyrazol-4-yl)carboxamide
CID 1224614

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide (CID 53143025) is 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide is CCn1cc(C(=O)Nc2cccc(F)c2)c(S(=O)(=O)N2CCCCCC2)n1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is IVWUVFJEGZEAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-2-22-13-16(17(24)20-15-9-7-8-14(19)12-15)18(21-22)27(25,26)23-10-5-3-4-6-11-23/h7-9,12-13H,2-6,10-11H2,1H3,(H,20,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide?
3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 53143025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).